CID 3018104

Einecs 275-354-4

Structural Information

Molecular Formula
C18H16F19N2O4
SMILES
C1C[N+](CCN1C(=O)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCO)CC(=O)O
InChI
InChI=1S/C18H15F19N2O4/c19-10(20,9(43)38-1-3-39(4-2-38,5-6-40)7-8(41)42)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)37/h40H,1-7H2/p+1
InChIKey
XZONSUWWBDTFJB-UHFFFAOYSA-O
Compound name
2-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

685.0807 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.08798 209.0
[M+Na]+ 708.06992 214.0
[M-H]- 684.07342 221.0
[M+NH4]+ 703.11452 220.3
[M+K]+ 724.04386 221.3
[M+H-H2O]+ 668.07796 194.3
[M+HCOO]- 730.07890 228.1
[M+CH3COO]- 744.09455 251.8
[M+Na-2H]- 706.05537 205.0
[M]+ 685.08015 204.7
[M]- 685.08125 204.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.